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Basic Information
Basic Information
Structure Compound Image
ID TCMI10357
Ingredient name 3-Methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin
Formula C11H12O4
PubChem CID 16757192
InChIKey WGUHOBJSLARYHD-UHFFFAOYSA-N
IUPAC name 6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
Canonical SMILES CC1CC2=C(C(=CC(=C2)O)OC)C(=O)O1
Isomeric SMILES CC1CC2=C(C(=CC(=C2)O)OC)C(=O)O1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 208.21 Volume 206.314 Density 1.009
nHA 4 nHD 1 nRot 1
nRing 2 MaxRing 10 nHet 4
Eye Irritation 0.876 fChar 0 nRig 12
Flexibility 0.083 Stereo Centers 1 TPSA 55.76
logS -2.0 logP logD 1.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 208.21 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.71
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.011 H-HT 0.144 DILI 0.623
AMES 0.039 Rat Oral Acute Toxicity 0.039 FDAMDD 0.378
Skin Sensitization 0.289 Carcinogencity 0.077 Eye Corrosion 0.035
Eye Irritation 0.876 Respiratory Toxicity 0.268 Bioconcentration Factors 0.641
IGC50 3.211 LC50FM LC50DM 4.277
NR-AR 0.125 NR-AR-LBD 0.353 NR-AhR 0.885
NR-Aromatase 0.018 NR-ER 0.712 NR-ER-LBD 0.812
NR-PPAR-gamma 0.347 SR-ARE 0.041 SR-ATAD5 0.091
SR-HSE 0.423 SR-MMP 0.646
Basic Information
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